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LiY(MgCd2)2

Alexandria ALEX

Alex-ID: agm004792121 · Space group: R-3m (#166)

Basic Information

Formula
LiY(MgCd2)2
Alex-ID
agm004792121
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.43
ų
Cell a
4.9411
Å
Cell b
4.9411
Å
Cell c
8.8189
Å
α angle
73.73
°
β angle
73.73
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiY(MgCd2)2
Li
1.00 · 12.5%
Y
1.00 · 12.5%
Mg
2.00 · 25.0%
Cd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
-0.2340
eV/atom
Corrected total energy
-17.1320
eV
Raw total energy
-17.1320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0468
eV
DOS at Fermi level
4.4072
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

LiMgCd2 YMgCd2

Computed at

2022-07-16 22:52:59.385740

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004792121).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm004792121
data_agm004792121
_cell_length_a     4.94107
_cell_length_b     4.94107
_cell_length_c     8.81886
_cell_angle_alpha  73.73132
_cell_angle_beta   73.73132
_cell_angle_gamma  60.00000
_cell_volume       176.43469
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.74907 0.74907 0.75279 1.00000
  Mg2 Mg 0.25093 0.25093 0.24721 1.00000
  Cd1 Cd 0.38470 0.38470 0.84589 1.00000
  Cd2 Cd 0.87113 0.87113 0.38662 1.00000
  Cd3 Cd 0.12887 0.12887 0.61338 1.00000
  Cd4 Cd 0.61530 0.61530 0.15411 1.00000
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